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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Outstanding mechanical properties of monolayer MoS2 and its application in elastic energy storage
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Outstanding mechanical properties of monolayer MoS2 and its application in elastic energy storage

机译：单层MoS2的优异力学性能及其在弹性储能中的应用

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摘要

The structural and mechanical properties of graphene-like honeycomb monolayer structures of MoS2 (g-MoS2) under various large strains are investigated using density functional theory (DFT). g-MoS2 is mechanically stable and can sustain extra large strains: the ultimate strains are 0.24, 0.37, and 0.26 for armchair, zigzag, and biaxial deformation, respectively. The in-plane stiffness is as high as 120 N m~(-1) (184 GPa equivalently). The third, fourth, and fifth order elastic constants are indispensable for accurate modeling of the mechanical properties under strains larger than 0.04, 0.07, and 0.13 respectively. The second order elastic constants, including in-plane stiffness, are predicted to monotonically increase with pressure while the Poisson ratio monotonically decreases with increasing pressure. With the prominent mechanical properties including large ultimate strains and in-plane stiffness, g-MoS2 is a promising candidate of elastic energy storage for clean energy. It possesses a theoretical energy storage capacity as high as 8.8 MJ L~(-1) and 1.7 MJ kg~(-1), or 476 W h kg~(-1), larger than a Li-ion battery and is environmentally friendly.
机译：利用密度泛函理论（DFT）研究了MoS2（g-MoS2）石墨烯状蜂窝单层结构在各种大应变下的结构和力学性能。 g-MoS2具有机械稳定性，可以承受较大的应变：扶手椅，之字形和双轴变形的极限应变分别为0.24、0.37和0.26。面内刚度高达120 N m〜（-1）（等效为184 GPa）。对于分别大于0.04、0.07和0.13的应变，精确建模机械性能而言，三阶，四阶和五阶弹性常数是必不可少的。预测包括面内刚度在内的二阶弹性常数随压力单调增加，而泊松比随压力单调减少。凭借出色的机械性能（包括大的极限应变和平面内刚度），g-MoS2是用于清洁能源的弹性储能技术的有希望的候选者。它具有比锂离子电池更大的理论储能能力，高达8.8 MJ L〜（-1）和1.7 MJ kg〜（-1）或476 W h kg〜（-1），比锂离子电池还大。 。

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